NPs Basic Information
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Name |
3-Ethoxypropionic acid
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| Molecular Formula | C5H10O3 | |
| IUPAC Name* |
3-ethoxypropanoic acid
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| SMILES |
CCOCCC(=O)O
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| InChI |
InChI=1S/C5H10O3/c1-2-8-4-3-5(6)7/h2-4H2,1H3,(H,6,7)
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| InChIKey |
JRXXEXVXTFEBIY-UHFFFAOYSA-N
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| Synonyms |
3-Ethoxypropanoic acid; 3-Ethoxypropionic acid; 4324-38-3; PROPANOIC ACID, 3-ETHOXY-; 1331-11-9; NSC-8118; Ethoxypropionic acid; Propionic acid, ethoxy-; 3-Ethoxypropionicacid; 3-ethoxy-propionic acid; EINECS 224-357-9; 3-Ethoxypropanoicacid; O-Ethylhydracrylic Acid; AI3-52370; 3-Ethoxypropanoic acid #; .beta.-Ethoxypropionic acid; SCHEMBL27523; JRXXEXVXTFEBIY-UHFFFAOYSA-; DTXSID70863366; NSC8118; ACT03023; ALBB-022360; NSC 8118; NSC16879; ZINC1586414; MFCD00058997; NSC 16879; NSC-16879; AKOS000183015; FS-4045; CS-0216898; E0053; FT-0714471; EN300-64537; F11739; A872727; Z316258938
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| CAS | 4324-38-3 | |
| PubChem CID | 61351 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 118.13 | ALogp: | -0.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 8 | QED Weighted: | 0.558 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.159 | MDCK Permeability: | 0.00025975 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.687 | Plasma Protein Binding (PPB): | 14.01% |
| Volume Distribution (VD): | 0.252 | Fu: | 73.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.115 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.654 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.186 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.027 |
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ADMET: Excretion
| Clearance (CL): | 7.553 | Half-life (T1/2): | 0.859 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.053 |
| Drug-inuced Liver Injury (DILI): | 0.054 | AMES Toxicity: | 0.079 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.225 | Carcinogencity: | 0.153 |
| Eye Corrosion: | 0.959 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.036 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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